4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid

C12H13N3O3S — CID 107208965

IUPAC4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
SMILESCCc1nsc(Nc2ccc(C(=O)O)c(OC)c2)n1
InChIInChI=1S/C12H13N3O3S/c1-3-10-14-12(19-15-10)13-7-4-5-8(11(16)17)9(6-7)18-2/h4-6H,3H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyOSHFAWINEODXNI-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.55
Rot. Bonds5

About 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid (PubChem CID 107208965) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
PubChem CID107208965
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
SMILESCCc1nsc(Nc2ccc(C(=O)O)c(OC)c2)n1
InChIInChI=1S/C12H13N3O3S/c1-3-10-14-12(19-15-10)13-7-4-5-8(11(16)17)9(6-7)18-2/h4-6H,3H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyOSHFAWINEODXNI-UHFFFAOYSA-N
XLogP2.55
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid (CID 107208965) is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid is CCc1nsc(Nc2ccc(C(=O)O)c(OC)c2)n1.
What is the InChIKey of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid?
The InChIKey is OSHFAWINEODXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-10-14-12(19-15-10)13-7-4-5-8(11(16)17)9(6-7)18-2/h4-6H,3H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid?
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid is sourced from PubChem (CID 107208965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).